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PUBCHEM-ZINC02541536

 MMsINC code: MMs02896595
Type: Ionized
Formula: C17H9ClN3O6-
SMILES:   Clc1ccc(NC2=C(c3cc([N+](=O)[O-])ccc3)C(=O)NC2=O)cc1C(=O)[O-]
InChI:   InChI=1/C17H10ClN3O6/c18-12-5-4-9(7-11(12)17(24)25)19-14-13(15(22)20-16(14)23)8-2-1-3-10(6-8)21(26)27/h1-7H,(H,24,25)(H2,19,20,22,23)/p-1

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Potential Energy
Epot(MMFF94)=72.3332 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.727 g/mol  logS: -5.99329  SlogP: 1.0913  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.111902  Sterimol/B1: 2.45983  Sterimol/B2: 3.64914  Sterimol/B3: 6.05219
  Sterimol/B4: 7.74045  Sterimol/L: 15.7088 
 
 Surface and Volume Properties
  Accessible surface: 578.295  Positive charged surface: 215.733  Negative charged surface: 362.562  Volume: 309.375
  Hydrophobic surface: 293.991  Hydrophilic surface: 284.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs02896594
PUBCHEM-ZINC02541536